GENERAL INFO

Title: 000044719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1209.63729937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4827 1.3245 0.0246 3.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5824 -110.3238 -115.0600 4.5833 -11.0180 -5.8948

JOB |

Energies

Energy Value Units
SCF Done: -1209.63730125 Eh
Zero-point correction 0.314547 Eh
Thermal correction to Energy 0.333534 Eh
Thermal correction to Enthalpy 0.334478 Eh
Thermal correction to Gibbs Free Energy 0.266803 Eh
Sum of electronic and zero-point Energies -1209.322754 Eh
Sum of electronic and thermal Energies -1209.303767 Eh
Sum of electronic and thermal Enthalpies -1209.302823 Eh
Sum of electronic and thermal Free Energies -1209.370498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5348 1.1772 -0.0368 3.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8358 -109.5344 -115.4443 -4.3595 -10.7892 6.1557

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